1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one

C13H18F4O — CID 10967438

IUPAC1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one
SMILESC=CC(C)C(F)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H18F4O/c1-3-9(2)12(14,13(15,16)17)11(18)10-7-5-4-6-8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyCBJWASOUYMIDEQ-UHFFFAOYSA-N
MW266.28 g/mol
LogP4.23
Rot. Bonds4

About 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one

1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one (PubChem CID 10967438) has the molecular formula C13H18F4O and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one
PubChem CID10967438
Molecular FormulaC13H18F4O
Molecular Weight266.28 g/mol
Exact Mass266.13
IUPAC Name1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one
SMILESC=CC(C)C(F)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H18F4O/c1-3-9(2)12(14,13(15,16)17)11(18)10-7-5-4-6-8-10/h3,9-10H,1,4-8H2,2H3
InChIKeyCBJWASOUYMIDEQ-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one?
The IUPAC name of 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one (CID 10967438) is 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one.
What is the SMILES notation for 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one?
The canonical SMILES for 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one is C=CC(C)C(F)(C(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one?
The InChIKey is CBJWASOUYMIDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4O/c1-3-9(2)12(14,13(15,16)17)11(18)10-7-5-4-6-8-10/h3,9-10H,1,4-8H2,2H3.
What are the key properties of 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one?
1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one has a molecular weight of 266.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-fluoro-3-methyl-2-(trifluoromethyl)pent-4-en-1-one is sourced from PubChem (CID 10967438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).